Browse
Submit Data
Databases
API
Help

Dataset Information

29 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-(Adamantan-1-yl)-3-(4-fluoro-phen-yl)thio-urea.

ABSTRACT: In the title mol-ecule, C(17)H(21)FN(2)S, the mean planes of the benzene ring and the thio-urea fragment form a dihedral angle of 61.93?(9)°. In the crystal, pairs of weak N-H?S inter-actions link the mol-ecules, forming inversion dimers.

SUBMITTER: Demirtas G

PROVIDER: S-EPMC3344627 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-(Adamantan-1-yl)-3-(4-fluoro-phen-yl)thio-urea.

Demirtaş Güneş G Dege Necmi N Al-Shehri Mona M MM El-Emam Ali A AA El-Brollosy Nasser R NR Büyükgüngör Orhan O

Acta crystallographica. Section E, Structure reports online 20120425 Pt 5

In the title mol-ecule, C(17)H(21)FN(2)S, the mean planes of the benzene ring and the thio-urea fragment form a dihedral angle of 61.93 (9)°. In the crystal, pairs of weak N-H⋯S inter-actions link the mol-ecules, forming inversion dimers. ...[more]

PMID: 22590389

Similar Datasets

1-(Adamantan-1-ylcarbon-yl)-3-(2,6-difluoro-4-hy-droxy-phen-yl)thio-urea.

Project description:In the title mol-ecule, C(18)H(20)F(2)N(2)O(2)S, the 2,6-difluoro-4-hy-droxy-phenyl ring and the carbonyl-thio-urea group are each essentially planar, with maximum deviations of atoms from their mean planes of 0.0113?(14) and 0.1017?(15)?Å, respectively; the dihedral angle between these two planes is 71.03?(6)°. An intra-molecular N-H?O hydrogen bond occurs. In the crystal, N-H?O and O-H?S hydrogen bonds connect the mol-ecules into chains running diagonally across the bc plane. C-H?S and C-H?F contacts are also observed.

| S-EPMC3379207 | biostudies-literature

1-(2-Fluoro-phen-yl)-3-(3,4,5-trimethoxy-benzo-yl)thio-urea.

Project description:The two m-meth-oxy groups of the title compound, C(17)H(17)FN(2)O(4)S, are almost coplanar with the aromatic ring [CH(3)-O-C-C = 5.8?(1) and 5.9?(1)°], whereas the meth-oxy group in the para position is bent out of the ring plane [78.6?(1)°]. Mol-ecules are connected by inter-molecular N-H?S hydrogen bonds to form centrosymmetric dimers that are stacked along the a axis.

| S-EPMC2979251 | biostudies-literature

N-(4-Chloro-benzo-yl)-N'-(3-fluoro-phen-yl)thio-urea.

Project description:In the title compound, C(14)H(10)ClFN(2)OS, the mol-ecule adopts a trans-cis geometry of the thio-urea unit. The dihedral angles between the benzene rings is 34.47 (7)°. The crystal packing features inter-molecular N-H⋯S and C-H⋯O hydrogen bonds, forming a chain along the b axis. A short C-H⋯S intramolecular contact is also observed.

| S-EPMC3007896 | biostudies-literature

N-(4-Chloro-butanoyl)-N'-(2-fluoro-phen-yl)thio-urea.

Project description:In the title compound, C(11)H(12)ClFN(2)OS, the asymmetric unit consists of two indenpendent mol-ecules. Both mol-ecules maintain a trans-cis configuration of the positions of the butanoyl and fluoro-phenyl groups with respect to the thiono group across their C-N bonds and are stabilized by classical intra-molecular N-H?O hydrogen bonds. In the crystal, inter-molecular N-H?O, C-H?S and N-H?S hydrogen bonds link the mol-ecules into infinite chains along the c axis.

| S-EPMC3152054 | biostudies-literature

1-(4-Fluoro-phen-yl)thio-urea.

Project description:In the title compound, C(7)H(7)FN(2)S, the aromatic ring plane and the thio-urea unit are twisted with a torsion angle C-C-N-C7 of 44.6?(2)°. In the crystal, N-H?S and N-H?F inter-molecular hydrogen bonds link the mol-ecules into infinite sheets that are stacked along the c axis.

| S-EPMC3006870 | biostudies-other

Crystal structure of 1-benzoyl-3-(4-fluoro-phen-yl)thio-urea.

Project description:The title compound, C14H11FN2OS, contains two mol-ecules (A and B) in the asymmetric unit, with different conformations. In mol-ecule A, the dihedral angles between the central thio-urea grouping and the phenyl and fluoro-benzene rings are 28.77?(8) and 41.82?(8)°, respectively, and the dihedral angle between the ring planes is 70.02?(9)°. Equivalent data for mol-ecule B are 8.46?(8), 47.78?(8) and 52.99?(9)°, respectively. Both mol-ecules feature an intra-molecular N-H?O hydrogen bond, which closes an S(6) ring. In the crystal, A+B dimers linked by pairs of N-H?S hydrogen bonds generate R 2 (2)(8) loops.

| S-EPMC4186107 | biostudies-literature

4-(Adamantan-1-yl)-2-(4-fluoro-phen-yl)quinoline.

Project description:In the mol-ecule of the title compound, C25H24FN, the dihedral angle between the best planes of the quinoline fragment (rings A and B) and the benzene ring (C) is 9.51 (4)°. In the crystal, mol-ecules are linked into centrosymmetric dimers via pairs of weak C-H⋯F inter-actions. The mol-ecules are stacked into chains along the a axis by weak off-set π-π inter-actions between the A and C rings of translation-related mol-ecules with a centroid-centroid distance of 3.6440 (2) Å.

| S-EPMC3685039 | biostudies-literature

(4-Fluoro-phen-yl)thio-urea-1,10-phenanthroline (1/1).

Project description:Refluxing a mixture of 1,10-phenanthroline, (4-fluoro-phen-yl)thio-urea and cadmium(II) chloride did not produce the expected mixed-ligand complex but formed a co-crystal of the two ligands, C12H8N2·C7H7FN2S. The asymmetric unit consists of two pairs of the co-crystal mol-ecules. In each (4-fluoro-phen-yl)thio-urea mol-ecule, the planes of the N2CS thio-urea units are almost perpendicular to the corresponding fluoro-benzene rings, subtending angles of 76.53?(7) and 85.25?(7)°. In the crystal, N-H?N and N-H?S hydrogen bonds form inversion dimers from the co-crystal pairs. A weak ?-? inter-action between the phenanthroline rings [centroid-centroid distance = 3.7430?(15)Å] is also observed.

| S-EPMC3884412 | biostudies-other

N-(2-Bromo-phen-yl)thio-urea.

Project description:In the title compound, C(7)H(7)BrN(2)S, the thio-urea unit is almost perpendicular to the bromo-benzene fragment, making a dihedral angle of 80.82?(16)°. The crystal structure is stabilized by N-H?S inter-molecular hydrogen bonds, which form linear chains along the ab diagonal.

| S-EPMC2983840 | biostudies-literature

1-(3-Chloro-phen-yl)thio-urea.

Project description:In the title compound, C(7)H(7)ClN(2)S, the thio-urea N-C(=S)-N plane forms a dihedral angle of 64.80?(6)° with the benzene ring. In the crystal, mol-ecules are linked via inter-molecular N-H?S and N-H?Cl hydrogen bonds into a sheet extending parallel to the (101) plane.

| S-EPMC3414341 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data